4-ethanesulfonamidobenzoic acid

• ChemBase ID: 312144
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)O)cc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H11NO4S/c1-2-15(13,14)10-8-5-3-7(4-6-8)9(11)12/h3-6,10H,2H2,1H3,(H,11,12)
• InChIKey: ZFKRSHTUEJDCLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethanesulfonamidobenzoic acid
• IUPAC Traditional name: 4-ethanesulfonamidobenzoic acid
• Synonyms: 4-[(ethylsulfonyl)amino]benzoic acid

Database IDs

• CAS Number: 116855-56-2
• MDL Number: MFCD03764807

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5286105
• LogD (pH = 7.4): -2.2959812
• Log P: 0.5129651
• Molar Refractivity: 54.8698 cm^3
• Polarizability: 21.734367 Å^3
• Polar Surface Area: 83.47 Å^2